19,33-Dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione (C34H14Cl2O2) - #2253

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Au 0 -0.402 eV
LUMO+2 Au 0 -0.700 eV
LUMO+1 Au 0 -1.202 eV
LUMO ● Ag 0 -2.629 eV
HOMO ● Au 2 -7.058 eV
HOMO-1 Ag 2 -8.157 eV
HOMO-2 Ag 2 -8.731 eV
HOMO-3 Au 2 -8.820 eV
HOMO-4 Ag 2 -8.853 eV
HOMO-5 Au 2 -8.874 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -64614.06

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:38:23

Added 2026-09-15 09:43:49

Legacy ID None

System

Full Name 19,33-Dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione

Short Name CID14884

Formula C34H14Cl2O2

Mass 525.4 u

Point Group Ci

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2253 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM